Gaussian 16 GINC-PAULA10 MR11XIBY Title AS64L-G16RevC.02 26-Jul-2025 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 20 20 44 45 469 (5D, 7F) def2TZVPP 54 54 C1[X(C9H10I)] C1[X(C9H10I)] UM062X def2TZVPP FOpt # opt freq=noraman m062x/def2tzvpp pop=npa empiricaldispersion=gd3scf=(maxconventionalcycles=150,xqc) guess=mix 235.00077 0 2 AuxInfo=1/0/N:3,2,4,1,5,6,10;11,16,14/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.3/rA:20nC3C3C3C3C3C3HHHIC3HHC3HC3HHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;;s11;s11;s11;s14;s14;s16;s16;s3;s4;/rC:.1849,.1972,-1.4916;-1.1505,.2799,-1.7637;-2.0637,-.2554,-.8414;-1.6201,-.8836,.3443;-.2287,-.9553,.5934;.6513,-.4225,-.3042;.9009,.6127,-2.1868;-1.5034,.7553,-2.6698;.115,-1.4305,1.5021;2.6926,-.4741,.0602;.5847,3.0063,.1906;.3147,3.476,-.7463;1.6316,2.9724,.4511;-.3896,2.5272,1.0452;-.0684,2.0895,1.9849;-1.7386,2.5821,.7826;-2.105,3.0535,-.1209;-2.4689,2.2389,1.5015;-3.0235,-.2056,-.9973;-2.2879,-1.2378,.9581; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/mr11xiby-G16-15186669/Gau-923206.inp" -scrdir="/work/mr11xiby-G16-15186669/" Mem=382GB CPU=1-15,17-31,33-47,56-63,65-79,81-95,97-111,113-120 Chk=/home/sc.uni-leipzig.de/mr11xiby/g16/chk/C6H5_rad_Allyliodid_I_m06.chk # opt freq=noraman m062x/def2tzvpp pop=npa empiricaldispersion=gd3 scf 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-55,124=31/1,2,3 4/13=-1/1 5/5=2,8=3,13=1,38=5,85=150/2,8 6/7=2,8=2,9=2,10=2,28=1,40=-1/1,7 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-55,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,85=150/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=-1/1,7 99/9=1/99 Title Add virtual bond connecting atoms C11 and C1 Dist= 6.23D+00. Add virtual bond connecting atoms C11 and H7 Dist= 6.40D+00. Add virtual bond connecting atoms H12 and C1 Dist= 6.36D+00. Add virtual bond connecting atoms H12 and H7 Dist= 6.16D+00. Add virtual bond connecting atoms C14 and C6 Dist= 6.44D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 11 11 11 14 14 16 16 2 6 7 11 12 3 8 4 19 5 20 6 9 10 14 11 12 12 13 14 15 16 17 18 1.3654 1.4182 1.081 3.2985 3.3649 1.4039 1.0824 1.4132 0.9737 1.4154 0.9737 1.3653 1.0815 2.0742 3.4066 3.3884 3.2583 1.0823 1.0793 1.3817 1.0852 1.3754 1.083 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 2 6 6 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 10 1 1 7 7 12 12 13 6 6 6 11 11 15 14 14 17 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 6 7 11 12 7 11 12 3 8 8 4 19 19 5 20 20 6 9 9 5 10 14 10 14 14 13 14 13 14 13 14 14 11 15 16 15 16 16 17 18 18 120.9928 119.7619 99.7086 91.312 119.2448 84.5657 103.1592 118.8287 120.8131 120.3567 121.0984 121.0929 117.8087 118.6011 118.3801 123.0143 119.8794 118.8493 121.2703 120.5961 118.7909 81.5347 120.6039 83.1375 104.6344 102.3542 86.2558 93.2508 104.7637 117.6805 120.6619 121.5869 80.7777 84.4501 104.9866 117.8181 124.0354 118.144 120.566 121.5429 117.678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 6 6 7 7 11 11 12 12 2 2 2 7 7 7 11 11 11 12 12 12 2 2 6 6 1 1 8 8 2 2 19 19 3 3 20 20 4 4 4 9 9 9 1 1 1 5 5 5 10 10 10 1 1 1 1 7 7 7 12 12 12 13 13 13 6 6 11 11 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 14 14 14 14 14 14 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 533 A 469 A 738 533 617.5969733933 20 1.00e+00 60 F Berny optimization. local minimum Step number 27 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00192 0.00413 0.00990 0.01156 0.01294 0.01631 0.01912 0.01947 0.02051 0.02111 0.02341 0.02386 0.02464 0.02516 0.02653 0.03021 0.03677 0.04257 0.05341 0.05928 0.08339 0.08547 0.10312 0.11865 0.12977 0.14013 0.15706 0.15801 0.15974 0.16019 0.16043 0.16176 0.16436 0.18479 0.22071 0.33192 0.34595 0.35145 0.35393 0.35660 0.35724 0.35877 0.35914 0.36093 0.38077 0.41396 0.43280 0.44892 0.48966 0.49933 0.50786 0.51228 0.52863 -8.92222071e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.62188 2.62066 2.04227 6.59933 6.77602 2.62379 2.04446 2.62117 2.04354 2.62508 2.04432 2.61955 2.04232 3.95067 6.32742 6.37773 6.28862 2.04497 2.03956 2.60511 2.05110 2.60148 2.04442 2.03946 2.07907 2.10376 1.89564 1.71013 2.10027 1.50481 1.80901 2.10176 2.08380 2.09763 2.09077 2.09596 2.09646 2.10087 2.09840 2.08391 2.07936 2.10206 2.10176 2.11453 2.08301 1.46920 2.08541 1.63599 1.58732 1.84524 1.37180 1.65699 1.68467 2.05684 2.10537 2.12097 1.61071 1.42998 1.64448 2.05465 2.16922 2.05912 2.10716 2.12257 2.05345 -0.00140 3.13818 -3.12928 0.01031 -1.68038 1.45920 -1.93070 1.20888 0.00351 -3.11469 -1.58218 3.13142 0.01321 1.54573 1.90991 -1.20830 0.32422 1.87782 -1.24039 0.29212 -3.00935 1.18253 1.18820 -0.90311 -0.00258 3.13981 3.14103 0.00024 0.00454 -3.14012 -3.13786 0.00067 -0.00246 3.13661 -3.14102 -0.00194 -0.00159 3.11658 1.48982 -3.14067 -0.02249 -1.64925 -0.93717 -2.99109 1.23804 -3.04835 1.18091 -0.87315 1.14690 -0.90703 -2.96108 -2.00114 0.33078 1.76345 -1.35668 0.30143 1.73409 -1.38604 1.70096 3.13362 0.01350 -1.44202 -0.00936 -3.12948 -1.67827 1.46747 -0.00855 3.13719 -3.12863 0.01712 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 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0.00010 -0.00004 0.00002 0.00001 -0.00049 -0.00027 -0.00024 -0.00002 0.00105 0.00127 0.00281 0.00303 0.00059 0.00098 0.00418 0.00034 0.00073 0.00393 -0.00577 -0.00538 -0.00218 -0.00839 -0.00800 -0.00480 0.00861 0.00794 0.00875 0.00807 0.00004 0.00013 -0.00018 -0.00010 0.00033 0.00007 0.00024 -0.00002 -0.00023 -0.00049 0.00002 -0.00023 -0.00023 -0.00062 -0.00131 0.00003 -0.00037 -0.00105 0.00858 0.00858 0.00826 0.00816 0.00817 0.00785 0.00811 0.00811 0.00779 0.01000 -0.00225 -0.00032 -0.00090 -0.00526 -0.00333 -0.00392 -0.00166 0.00027 -0.00032 -0.00037 0.00155 0.00097 -0.00011 0.00017 0.00004 0.00031 -0.00055 -0.00027 -0.00014 0.00012 0.00001 0.00130 0.00138 0.00009 -0.00000 -0.00010 0.00004 0.00013 0.00004 -0.00006 -0.00000 0.00003 -0.00123 -0.00663 -0.01210 -0.00001 -0.00003 0.00008 -0.00000 -0.00003 0.00001 0.00000 0.00003 0.00003 0.00616 0.00807 -0.00006 -0.00192 -0.00170 0.00005 0.00003 -0.00008 -0.00004 -0.00006 0.00010 -0.00000 0.00009 -0.00008 0.00005 -0.00011 0.00006 -0.00008 0.00016 -0.00099 -0.00008 0.00324 -0.00220 0.00300 -0.00187 0.00551 -0.00159 -0.00000 0.00014 -0.00014 -0.00102 -0.00093 0.00157 -0.00012 0.00022 -0.00011 0.00002 -0.00000 -0.00001 0.00052 0.00028 0.00033 0.00009 -0.00085 -0.00109 -0.00268 -0.00292 -0.00062 -0.00070 -0.00382 -0.00043 -0.00051 -0.00364 0.00539 0.00531 0.00219 0.00814 0.00805 0.00493 -0.00900 -0.00825 -0.00907 -0.00832 -0.00008 -0.00015 0.00016 0.00010 -0.00026 -0.00007 -0.00020 -0.00001 0.00016 0.00040 -0.00003 0.00021 0.00028 0.00037 0.00107 0.00004 0.00013 0.00083 -0.00886 -0.00891 -0.00860 -0.00851 -0.00856 -0.00824 -0.00842 -0.00847 -0.00816 -0.01024 0.00228 0.00069 0.00105 0.00536 0.00378 0.00414 0.00112 -0.00047 -0.00011 -0.00016 -0.00175 -0.00139 0.00009 -0.00023 -0.00004 -0.00036 0.00032 0.00000 -0.00005 0.00003 -0.00002 0.00074 -0.00008 0.00006 0.00000 -0.00007 0.00002 0.00007 0.00004 -0.00006 -0.00001 0.00003 0.00053 0.00116 0.00019 -0.00001 -0.00000 -0.00005 -0.00001 0.00006 -0.00000 0.00000 -0.00003 0.00002 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2.04357 2.62515 2.04436 2.61950 2.04231 3.95071 6.32795 6.37889 6.28881 2.04496 2.03956 2.60507 2.05109 2.60154 2.04441 2.03946 2.07904 2.10378 1.89534 1.70994 2.10028 1.50483 1.80903 2.10177 2.08385 2.09757 2.09077 2.09587 2.09654 2.10087 2.09848 2.08384 2.07934 2.10203 2.10181 2.11457 2.08298 1.46909 2.08539 1.63572 1.58744 1.84582 1.37163 1.65764 1.68446 2.05685 2.10536 2.12098 1.61083 1.43022 1.64433 2.05472 2.16917 2.05911 2.10714 2.12259 2.05345 -0.00137 3.13819 -3.12919 0.01037 -1.68019 1.45937 -1.93058 1.20898 0.00348 -3.11442 -1.58182 3.13133 0.01343 1.54603 1.90954 -1.20836 0.32424 1.87757 -1.24033 0.29227 -3.00974 1.18222 1.18787 -0.90336 -0.00263 3.13979 3.14101 0.00024 0.00460 -3.14012 -3.13782 0.00065 -0.00253 3.13652 -3.14102 -0.00197 -0.00154 3.11632 1.48958 -3.14060 -0.02273 -1.64947 -0.93745 -2.99142 1.23770 -3.04869 1.18052 -0.87354 1.14658 -0.90739 -2.96145 -2.00136 0.33083 1.76383 -1.35652 0.30153 1.73453 -1.38582 1.70042 3.13342 0.01307 -1.44256 -0.00956 -3.12991 -1.67830 1.46741 -0.00855 3.13715 -3.12885 0.01685 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001526 0.000390 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.456792e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 11 11 11 14 14 16 16 2 6 7 11 12 3 8 4 19 5 20 6 9 10 14 11 12 12 13 14 15 16 17 18 1.3874 1.3868 1.0807 3.4922 3.5857 1.3884 1.0819 1.3871 1.0814 1.3891 1.0818 1.3862 1.0807 2.0906 3.3483 3.3749 3.3278 1.0821 1.0793 1.3786 1.0854 1.3766 1.0819 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 2 6 6 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 10 1 1 7 7 12 12 13 6 6 6 11 11 15 14 14 17 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 6 7 11 12 7 11 12 3 8 8 4 19 19 5 20 20 6 9 9 5 10 14 10 14 14 13 14 13 14 13 14 14 11 15 16 15 16 16 17 18 18 119.1219 120.5365 108.6124 97.983 120.3369 86.2194 103.6484 120.4218 119.3928 120.1852 119.7921 120.0897 120.1182 120.3712 120.2294 119.3992 119.1386 120.4391 120.4221 121.1537 119.3475 84.1789 119.4853 93.7355 90.9465 105.7247 78.5982 94.9387 96.5242 117.8485 120.6287 121.5228 92.287 81.9317 94.2217 117.7226 124.2874 117.9791 120.7313 121.6144 117.6539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 6 6 7 7 11 11 12 12 2 2 2 7 7 7 11 11 11 12 12 12 2 2 6 6 1 1 8 8 2 2 19 19 3 3 20 20 4 4 4 9 9 9 1 1 1 5 5 5 10 10 10 1 1 1 1 7 7 7 12 12 12 13 13 13 6 6 11 11 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 3 8 3 8 3 8 3 8 5 10 14 5 10 14 5 10 14 5 10 14 13 14 13 14 4 19 4 19 5 20 5 20 6 9 6 9 1 10 14 1 10 14 11 15 16 11 15 16 11 15 16 12 6 15 16 6 15 16 6 15 16 6 15 16 17 18 17 18 17 -0.0803 179.8046 -179.2945 0.5904 -96.2789 83.606 -110.6212 69.2637 0.2013 -178.4587 -90.6522 179.4171 0.7571 88.5636 109.4297 -69.2303 18.5762 107.591 -71.069 16.7375 -172.4233 67.7538 68.0787 -51.7442 -0.148 179.8978 179.968 0.0138 0.2599 -179.9157 -179.7859 0.0385 -0.1411 179.7144 -179.967 -0.1114 -0.0913 178.5669 85.3605 -179.9469 -1.2887 -94.4951 -53.6957 -171.3771 70.9343 -174.6577 67.6609 -50.0276 65.7125 -51.9689 -169.6574 -114.657 18.9525 101.0382 -77.7319 17.2704 99.3561 -79.414 97.4576 179.5433 0.7732 -82.6219 -0.5362 -179.3063 -96.1577 84.0801 -0.49 179.7478 -179.2571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.00077 AuxInfo=1/0/N:3,2,4,1,5,6,10;11,16,14/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.3/rA:20nC3C3C3C3C3C3HHHIC3HHC3HC3HHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;;s11;s11;s11;s14;s14;s16;s16;s3;s4;/rC:.1849,.1972,-1.4916;-1.1505,.2799,-1.7637;-2.0637,-.2554,-.8414;-1.6201,-.8836,.3443;-.2287,-.9553,.5934;.6513,-.4225,-.3042;.9009,.6127,-2.1868;-1.5034,.7553,-2.6698;.115,-1.4305,1.5021;2.6926,-.4741,.0602;.5847,3.0063,.1906;.3147,3.4759,-.7463;1.6316,2.9724,.4511;-.3896,2.5272,1.0452;-.0684,2.0895,1.9848;-1.7386,2.5821,.7826;-2.105,3.0535,-.1209;-2.4689,2.2389,1.5015;-3.0235,-.2056,-.9973;-2.2879,-1.2378,.9581; 0.000000 1.365373 0.000000 2.384104 1.403947 0.000000 2.792326 2.453122 1.413209 0.000000 2.417984 2.816242 2.432210 1.415412 0.000000 1.418236 2.422783 2.772684 2.406855 1.365326 0.000000 1.080951 2.120839 3.369324 3.873094 3.385837 2.162813 0.000000 2.133068 1.082426 2.163039 3.432870 3.898667 3.409673 2.456430 0.000000 3.408293 3.897671 3.408667 2.156418 1.081469 2.136956 4.289505 4.980096 0.000000 3.024425 4.320235 4.845919 4.341471 3.008294 2.074185 3.072490 5.154657 3.104520 0.000000 3.298525 3.776703 4.326412 4.473989 4.064207 3.464909 3.388360 4.196293 4.650313 4.070979 0.000000 3.364853 3.660174 4.425965 4.892776 4.661113 3.937824 3.258324 3.795676 5.400763 4.680532 1.082269 0.000000 3.683555 4.460398 5.073917 5.045241 4.348297 3.613416 3.613954 4.948094 4.773911 3.627243 1.079308 1.849723 0.000000 3.492010 3.676854 3.755652 3.693179 3.515369 3.406643 3.971927 4.263954 4.015813 4.413378 1.381704 2.146067 2.153196 0.000000 3.966148 4.300813 4.179399 3.733484 3.351470 3.473880 4.530192 5.050235 3.557647 4.230741 2.118097 3.086781 2.453928 1.085232 0.000000 3.815654 3.482727 3.285489 3.495332 3.850774 3.990019 4.434210 3.912975 4.478158 5.431142 2.434787 2.711574 3.408849 1.375408 2.116033 0.000000 3.909079 3.361952 3.386706 3.994071 4.483449 4.440007 4.388705 3.484306 5.260099 5.957687 2.708181 2.534744 3.781040 2.140000 3.084083 1.082995 0.000000 4.491125 4.029590 3.446042 3.436570 4.005784 4.481067 5.253924 4.531375 4.487876 6.006608 3.410618 3.785745 4.296012 2.148276 2.453285 1.080768 1.851569 0.000000 3.271189 2.081128 0.973700 2.056492 3.302069 3.745934 4.181529 2.455879 4.194940 5.819326 4.974629 4.976029 5.819619 4.310217 4.784743 3.548307 3.497640 3.539444 0.000000 3.765004 3.317373 2.062369 0.973700 2.110281 3.301137 4.845913 4.213030 2.471220 5.118126 5.181998 5.647831 5.774540 4.217398 4.129309 3.863133 4.428619 3.523550 2.330286 0.000000 C9H10I(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.00077 AuxInfo=1/0/N:3,2,4,1,5,6,10;11,16,14/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.3/rA:20nC3C3C3C3C3C3HHHIC3HHC3HC3HHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;;s11;s11;s11;s14;s14;s16;s16;s3;s4;/rC:.6491,-.6758,1.2827;1.9216,-1.1604,1.3826;2.5396,-1.6818,.2348;1.8616,-1.7225,-1.0045;.542,-1.2151,-1.0719;-.0468,-.7004,.0472;.1623,-.2624,2.1548;2.4508,-1.1383,2.3266;.0214,-1.2395,-2.0195;-1.9623,.091,-.0364;1.3079,2.4577,.4906;1.759,2.495,1.4737;.321,2.8792,.3756;2.0054,1.944,-.5858;1.519,1.9541,-1.5558;3.2797,1.4328,-.5042;3.8199,1.4473,.4343;3.8067,1.0854,-1.3815;3.4496,-2.0266,.2663;2.3292,-2.089,-1.776; 1.2784023 0.5024915 0.4234584 -10.59271 -10.55624 -10.55530 -10.55172 -10.54639 -10.54255 -10.53850 -10.53795 -10.53612 -7.10254 -5.09590 -5.08570 -5.08562 -2.06470 -2.06003 -2.06002 -2.05149 -2.05148 -0.97396 -0.89212 -0.87123 -0.85882 -0.78024 -0.76685 -0.70826 -0.68459 -0.63341 -0.60711 -0.55021 -0.54641 -0.53017 -0.50638 -0.50179 -0.47624 -0.46201 -0.44575 -0.42010 -0.41891 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0.336 0.9308 0.2439 0.9237 -0.2956 -0.3412 -0.328 0.6693 -45.791 -44.02 89.811 -16.339 -15.707 32.047 -15.274 -14.683 29.958 16 C 13 0.7052 -0.382 -0.5973 0.2413 0.9215 -0.3044 0.6667 0.0706 0.742 -0.0396 -0.005 0.0446 -21.109 -2.693 23.802 -7.532 -0.961 8.493 -7.041 -0.898 7.94 17 H 1 0.9166 -0.1222 0.3806 0.2414 0.9281 -0.2833 -0.3186 0.3516 0.8803 -0.0464 -0.0018 0.0482 -24.769 -0.964 25.733 -8.838 -0.344 9.182 -8.262 -0.321 8.584 18 H 1 -0.1745 0.1325 0.9757 0.884 0.4576 0.0959 -0.4338 0.8792 -0.1969 -0.0017 -0.0015 0.0031 -0.888 -0.781 1.669 -0.317 -0.279 0.596 -0.296 -0.261 0.557 19 H 1 1.5874 -0.5036 0.0954 1.6681 -76.1483 -86.1389 -76.5005 -4.8977 1.3495 3.4775 3.4476 -6.5430 3.0954 -4.8977 1.3495 3.4775 -84.7247 -16.0889 -0.7834 -39.1558 -10.3677 3.2466 -23.3070 -4.4237 -0.5085 5.5836 -1580.8460 -1226.0112 -385.9938 -49.2141 20.7502 -32.9478 34.8751 8.3980 13.5798 -469.8903 -333.6894 -249.6790 13.4881 4.5543 -4.7553 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -646.5023525 0.783092 0. 0.750225 7.294E-9 1.054E-5 3.4037214,-4.5918332,1.1881118,2.2716789,1.2589019,-3.8637898 C01 [X(C9H10I1)] -0.627371 -0.0315007 -0.190012 0.000011332 -0.000017265 -0.000009226 -0.000018081 -0.000011765 0.000000430 -0.000004821 0.000006474 0.000002702 0.000004850 -0.000009607 0.000013073 0.000000219 0.000008093 0.000017433 -0.000005144 0.000017076 -0.000018164 -0.000014710 -0.000005908 -0.000009253 -0.000006208 -0.000009750 0.000001292 0.000010053 0.000007270 0.000002679 0.000009394 0.000004777 -0.000007549 0.000006815 -0.000010239 0.000001726 -0.000004874 -0.000004049 -0.000008527 -0.000009087 0.000035936 0.000000886 0.000014797 -0.000012910 -0.000014556 -0.000003541 0.000023667 0.000007496 -0.000009090 -0.000010880 -0.000000547 -0.000002533 -0.000001728 -0.000001773 0.000004940 -0.000000787 0.000001535 0.000006257 -0.000007707 0.000009863 0.000009430 -0.000000700 0.000010478 235.00077 AuxInfo=1/0/N:3,2,4,1,5,6,10;11,16,14/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.3/rA:20nC3C3C3C3C3C3HHHIC3HHC3HC3HHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;;s11;s11;s11;s14;s14;s16;s16;s3;s4;/rC:.1185,.2134,-1.4172;-1.2129,.1564,-1.8034;-2.1525,-.4718,-.997;-1.7572,-1.0488,.2008;-.4278,-.9969,.6004;.4977,-.3639,-.2146;.8495,.7117,-2.0379;-1.5141,.6081,-2.7392;-.1194,-1.4421,1.5357;2.4929,-.2399,.3973;.6968,3.285,.1404;.2959,3.7337,-.759;1.7633,3.337,.2977;-.1368,2.6706,1.0505;.3164,2.2295,1.9326;-1.5008,2.5596,.9009;-1.9972,2.9724,.0328;-2.1125,2.0652,1.6399;-3.1891,-.5117,-1.3025;-2.4832,-1.5413,.8339; Gaussian 16 GINC-PAULA10 MR11XIBY Title AS64L-G16RevC.02 54 C1[X(C9H10I)] UM062X def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/def2TZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.00077 AuxInfo=1/0/N:3,2,4,1,5,6,10;11,16,14/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.3/rA:20nC3C3C3C3C3C3HHHIC3HHC3HC3HHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;;s11;s11;s11;s14;s14;s16;s16;s3;s4;/rC:.1185,.2134,-1.4172;-1.2129,.1564,-1.8034;-2.1525,-.4718,-.997;-1.7572,-1.0488,.2008;-.4278,-.9969,.6004;.4977,-.3639,-.2146;.8495,.7117,-2.0379;-1.5141,.6081,-2.7392;-.1194,-1.4421,1.5357;2.4929,-.2399,.3973;.6968,3.285,.1404;.2959,3.7337,-.759;1.7633,3.337,.2977;-.1368,2.6706,1.0505;.3164,2.2295,1.9326;-1.5008,2.5596,.9009;-1.9972,2.9724,.0328;-2.1125,2.0652,1.6399;-3.1891,-.5117,-1.3025;-2.4832,-1.5413,.8339; Title Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 11 11 11 14 14 16 16 2 6 7 11 12 3 8 4 19 5 20 6 9 10 14 11 12 12 13 14 15 16 17 18 1.3874 1.3868 1.0807 3.4922 3.5857 1.3884 1.0819 1.3871 1.0814 1.3891 1.0818 1.3862 1.0807 2.0906 3.3483 3.3749 3.3278 1.0821 1.0793 1.3786 1.0854 1.3766 1.0819 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 2 6 6 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 10 1 1 7 7 12 12 13 6 6 6 11 11 15 14 14 17 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 6 7 11 12 7 11 12 3 8 8 4 19 19 5 20 20 6 9 9 5 10 14 10 14 14 13 14 13 14 13 14 14 11 15 16 15 16 16 17 18 18 119.1219 120.5365 108.6124 97.983 120.3369 86.2194 103.6484 120.4218 119.3928 120.1852 119.7921 120.0897 120.1182 120.3712 120.2294 119.3992 119.1386 120.4391 120.4221 121.1537 119.3475 84.1789 119.4853 93.7355 90.9465 105.7247 78.5982 94.9387 96.5242 117.8485 120.6287 121.5228 92.287 81.9317 94.2217 117.7226 124.2874 117.9791 120.7313 121.6144 117.6539 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 6 6 7 7 11 11 12 12 2 2 2 7 7 7 11 11 11 12 12 12 2 2 6 6 1 1 8 8 2 2 19 19 3 3 20 20 4 4 4 9 9 9 1 1 1 5 5 5 10 10 10 1 1 1 1 7 7 7 12 12 12 13 13 13 6 6 11 11 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 3 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00013 0.00022 0.00087 0.00160 0.00537 0.00615 0.01005 0.01173 0.01247 0.01335 0.01392 0.01596 0.01616 0.01797 0.01825 0.02035 0.02115 0.02125 0.02433 0.02799 0.03230 0.05751 0.06285 0.07927 0.08465 0.09089 0.09664 0.10353 0.10752 0.11805 0.12203 0.12314 0.12524 0.15165 0.18908 0.19165 0.25740 0.26984 0.34116 0.35385 0.35533 0.36004 0.36267 0.36486 0.36515 0.36669 0.37039 0.37065 0.38145 0.42146 0.46227 0.47808 0.51428 0.52325 Angle between quadratic step and forces= 54.19 degrees. 1 2 3 0.01473115 0.00014445 0.00000001 0.00012166 0.00003448 0.00003448 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.62188 2.62066 2.04227 6.59933 6.77602 2.62379 2.04446 2.62117 2.04354 2.62508 2.04432 2.61955 2.04232 3.95067 6.32742 6.37773 6.28862 2.04497 2.03956 2.60511 2.05110 2.60148 2.04442 2.03946 2.07907 2.10376 1.89564 1.71013 2.10027 1.50481 1.80901 2.10176 2.08380 2.09763 2.09077 2.09596 2.09646 2.10087 2.09840 2.08391 2.07936 2.10206 2.10176 2.11453 2.08301 1.46920 2.08541 1.63599 1.58732 1.84524 1.37180 1.65699 1.68467 2.05684 2.10537 2.12097 1.61071 1.42998 1.64448 2.05465 2.16922 2.05912 2.10716 2.12257 2.05345 -0.00140 3.13818 -3.12928 0.01031 -1.68038 1.45920 -1.93070 1.20888 0.00351 -3.11469 -1.58218 3.13142 0.01321 1.54573 1.90991 -1.20830 0.32422 1.87782 -1.24039 0.29212 -3.00935 1.18253 1.18820 -0.90311 -0.00258 3.13981 3.14103 0.00024 0.00454 -3.14012 -3.13786 0.00067 -0.00246 3.13661 -3.14102 -0.00194 -0.00159 3.11658 1.48982 -3.14067 -0.02249 -1.64925 -0.93717 -2.99109 1.23804 -3.04835 1.18091 -0.87315 1.14690 -0.90703 -2.96108 -2.00114 0.33078 1.76345 -1.35668 0.30143 1.73409 -1.38604 1.70096 3.13362 0.01350 -1.44202 -0.00936 -3.12948 -1.67827 1.46747 -0.00855 3.13719 -3.12863 0.01712 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.01622 -0.02922 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00019 0.01294 0.02738 -0.03006 0.00000 -0.00010 -0.00009 -0.00004 0.00015 -0.00003 -0.00001 0.00004 -0.00002 0.00310 0.00801 -0.00001 -0.00821 -0.00665 0.00001 -0.00000 -0.00000 -0.00003 -0.00003 0.00006 0.00003 -0.00005 0.00002 0.00002 -0.00000 -0.00002 -0.00006 -0.00004 0.00342 0.00013 -0.00572 0.00322 0.02175 0.00216 0.02590 0.00176 -0.00019 -0.00009 0.00028 -0.00731 0.02386 -0.01388 0.00021 -0.00014 -0.00005 -0.00009 0.00008 0.00001 0.00006 0.00029 -0.00054 -0.00031 0.00815 0.00838 0.00284 0.00307 -0.00013 -0.00116 0.00450 0.00046 -0.00056 0.00510 -0.00122 -0.00224 0.00341 0.00528 0.00426 0.00991 -0.01870 -0.01789 -0.01622 -0.01541 -0.00000 0.00016 -0.00023 -0.00008 0.00002 0.00002 -0.00014 -0.00014 -0.00009 0.00005 -0.00009 0.00005 0.00015 0.00117 0.00071 0.00001 0.00103 0.00057 -0.01608 -0.01662 -0.01847 -0.01653 -0.01706 -0.01891 -0.01660 -0.01714 -0.01899 -0.01590 0.00319 0.02631 0.02514 0.00850 0.03162 0.03045 -0.02254 0.00058 -0.00058 -0.02363 -0.00050 -0.00167 0.01921 0.01915 0.00066 0.00060 -0.00051 -0.00057 0.00001 0.00001 0.00000 0.01619 -0.02925 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00019 0.01297 0.02736 -0.03003 0.00004 -0.00010 -0.00007 -0.00004 0.00015 -0.00003 -0.00001 0.00004 0.00002 0.00305 0.00809 -0.00005 -0.00819 -0.00677 0.00000 -0.00000 0.00000 -0.00003 -0.00004 0.00006 0.00003 -0.00005 0.00002 0.00001 -0.00000 -0.00001 -0.00006 -0.00005 0.00337 0.00013 -0.00569 0.00324 0.02176 0.00212 0.02587 0.00169 -0.00009 -0.00012 0.00021 -0.00732 0.02389 -0.01392 0.00023 -0.00025 0.00004 -0.00009 0.00008 0.00001 0.00004 0.00027 -0.00055 -0.00032 0.00814 0.00837 0.00290 0.00313 -0.00013 -0.00115 0.00450 0.00046 -0.00056 0.00508 -0.00125 -0.00226 0.00338 0.00531 0.00429 0.00994 -0.01862 -0.01794 -0.01614 -0.01546 0.00001 0.00016 -0.00022 -0.00007 0.00002 0.00001 -0.00013 -0.00014 -0.00010 0.00004 -0.00010 0.00005 0.00016 0.00118 0.00068 0.00002 0.00104 0.00054 -0.01612 -0.01664 -0.01841 -0.01656 -0.01708 -0.01884 -0.01663 -0.01716 -0.01892 -0.01603 0.00314 0.02630 0.02513 0.00844 0.03159 0.03043 -0.02256 0.00059 -0.00058 -0.02365 -0.00050 -0.00167 0.01921 0.01915 0.00066 0.00060 -0.00051 -0.00057 2.62189 2.62066 2.04227 6.61552 6.74677 2.62378 2.04448 2.62116 2.04354 2.62507 2.04433 2.61958 2.04232 3.95049 6.34039 6.40508 6.25859 2.04501 2.03946 2.60504 2.05106 2.60163 2.04439 2.03945 2.07911 2.10378 1.89870 1.71822 2.10022 1.49662 1.80224 2.10176 2.08380 2.09763 2.09074 2.09592 2.09652 2.10090 2.09835 2.08393 2.07938 2.10206 2.10175 2.11447 2.08295 1.47257 2.08554 1.63031 1.59055 1.86700 1.37392 1.68286 1.68635 2.05676 2.10524 2.12118 1.60339 1.45387 1.63056 2.05488 2.16897 2.05916 2.10707 2.12265 2.05346 -0.00136 3.13846 -3.12982 0.00999 -1.67225 1.46757 -1.92780 1.21201 0.00338 -3.11584 -1.57768 3.13188 0.01265 1.55081 1.90866 -1.21056 0.32760 1.88313 -1.23610 0.30206 -3.02797 1.16459 1.17206 -0.91856 -0.00257 3.13997 3.14082 0.00017 0.00455 -3.14011 -3.13799 0.00053 -0.00257 3.13665 -3.14111 -0.00190 -0.00143 3.11776 1.49050 -3.14065 -0.02146 -1.64872 -0.95329 -3.00774 1.21963 -3.06491 1.16383 -0.89199 1.13027 -0.92418 -2.98000 -2.01717 0.33393 1.78974 -1.33155 0.30986 1.76568 -1.35561 1.67839 3.13421 0.01292 -1.46568 -0.00986 -3.13115 -1.65906 1.48663 -0.00789 3.13779 -3.12914 0.01655 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.066844 0.014740 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.052243e-06 def2TZVPP (5D, 7F) 533 A 469 A 469 738 533 45 44 616.1497984491 20 20 20 1.00e+00 60 F 0.000000 1.387442 0.000000 2.409085 1.388450 0.000000 2.780177 2.401143 1.387063 0.000000 2.415328 2.779278 2.408739 1.389132 0.000000 1.386793 2.391858 2.765447 2.393017 1.386209 0.000000 1.080722 2.148638 3.390608 3.860856 3.392866 2.145957 0.000000 2.137491 1.081880 2.146811 3.383444 3.861149 3.371276 2.467571 0.000000 3.393573 3.860017 3.389590 2.149159 1.080747 2.146347 4.283465 4.941883 0.000000 3.022532 4.328167 4.855742 4.330906 3.024073 2.090606 3.088210 5.158767 3.092793 0.000000 3.492215 4.148906 4.850372 4.980736 4.450918 3.671528 3.374947 4.510667 4.995784 3.964488 0.000000 3.585716 4.020472 4.872145 5.292343 4.974930 4.138512 3.327794 4.119058 5.676824 4.685461 1.082149 0.000000 3.924717 4.836166 5.614031 5.624874 4.865744 3.944750 3.630745 5.235547 5.283665 3.651987 1.079289 1.851241 0.000000 3.491786 3.952678 4.257970 4.145103 3.706432 3.348324 3.787876 4.529058 4.141222 3.976577 1.378567 2.142795 2.149684 0.000000 3.914729 4.538047 4.687777 4.248089 3.569038 3.371825 4.284033 5.273050 3.718575 3.632168 2.114392 3.083475 2.448131 1.085396 0.000000 3.674293 3.629237 3.635422 3.684609 3.726891 3.712826 4.192239 4.130224 4.280647 4.903096 2.435944 2.713302 3.409179 1.376645 2.115478 0.000000 3.767060 3.452014 3.598201 4.031819 4.305775 4.173290 4.183501 3.675200 5.027071 5.532863 2.714174 2.542608 3.787379 2.141893 3.084385 1.081858 0.000000 4.213407 4.038462 3.659444 3.448827 3.646242 4.019117 4.912407 4.653781 4.035364 5.297912 3.410067 3.786723 4.294324 2.148846 2.451964 1.079236 1.849050 0.000000 3.388118 2.145401 1.081397 2.144455 3.388382 3.846842 4.283426 2.474580 4.282952 5.937075 5.621106 5.519392 6.472970 4.997987 5.501639 4.139789 3.916890 4.056706 0.000000 3.861975 3.383889 2.145968 1.081808 2.139017 3.372155 4.942644 4.280800 2.467736 5.161959 5.821162 6.171370 6.489847 4.826228 4.823216 4.217404 4.609846 3.713997 2.474344 0.000000 C9H10I(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.00077 AuxInfo=1/0/N:3,2,4,1,5,6,10;11,16,14/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.3/rA:20nC3C3C3C3C3C3HHHIC3HHC3HC3HHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;;s11;s11;s11;s14;s14;s16;s16;s3;s4;/rC:.8409,-.597,1.2821;2.1658,-1.0037,1.3477;2.7832,-1.5694,.2402;2.07,-1.7319,-.9383;.7437,-1.3269,-1.0182;.1423,-.7615,.0955;.3619,-.146,2.1395;2.7158,-.8744,2.2703;.1884,-1.4487,-1.9373;-1.8394,-.1069,-.0261;.7584,2.8244,.5872;1.3971,2.9412,1.4528;-.2763,3.117,.6808;1.2603,2.3186,-.5929;.5762,2.2145,-1.4291;2.5645,1.9155,-.7714;3.281,1.9883,.0359;2.9109,1.5215,-1.7145;3.8165,-1.883,.2968;2.5437,-2.1732,-1.8051; 1.0939277 0.5655881 0.4414887 1 -646.502352527 0.7831 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.00D-14 1.59D-09 XBig12= 2.43D+02 4.28D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.00D-14 1.59D-09 XBig12= 2.10D+01 5.74D-01. 60 vectors produced by pass 2 Test12= 6.00D-14 1.59D-09 XBig12= 7.28D-01 1.15D-01. 60 vectors produced by pass 3 Test12= 6.00D-14 1.59D-09 XBig12= 1.72D-02 2.04D-02. 60 vectors produced by pass 4 Test12= 6.00D-14 1.59D-09 XBig12= 2.46D-04 1.94D-03. 60 vectors produced by pass 5 Test12= 6.00D-14 1.59D-09 XBig12= 3.19D-06 1.73D-04. 60 vectors produced by pass 6 Test12= 6.00D-14 1.59D-09 XBig12= 2.54D-08 1.51D-05. 36 vectors produced by pass 7 Test12= 6.00D-14 1.59D-09 XBig12= 2.11D-10 1.15D-06. 7 vectors produced by pass 8 Test12= 6.00D-14 1.59D-09 XBig12= 1.86D-12 1.38D-07. 3 vectors produced by pass 9 Test12= 6.00D-14 1.59D-09 XBig12= 1.58D-14 1.14D-08. 3 vectors produced by pass 10 Test12= 6.00D-14 1.59D-09 XBig12= 3.34D-15 7.84D-09. 2 vectors produced by pass 11 Test12= 6.00D-14 1.59D-09 XBig12= 2.01D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 471 with 63 vectors. Isotropic polarizability for W= 0.000000 132.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.079 -22.206 108.239 -2.059 12.414 121.783 213.215 -29.862 136.268 -2.017 19.522 176.542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C H H H I C H H C H C H H H H 13 13 13 13 13 13 1 1 1 127 13 1 1 13 1 13 1 1 1 1 0.00122 0.00140 0.00138 0.00237 0.00002 -0.00013 0.00036 -0.00001 0.00003 0.00001 0.08655 -0.01008 -0.01062 -0.05846 0.00271 0.08386 -0.01005 -0.01052 -0.00000 -0.00013 1.37471 1.57156 1.54828 2.66193 0.02684 -0.14064 1.60822 -0.05092 0.13237 0.00871 97.30130 -45.07312 -47.44925 -65.72009 12.11551 94.27803 -44.94334 -47.04488 -0.02132 -0.58221 0.49053 0.56077 0.55247 0.94984 0.00958 -0.05018 0.57385 -0.01817 0.04723 0.00311 34.71952 -16.08321 -16.93107 -23.45056 4.32312 33.64075 -16.03690 -16.78678 -0.00761 -0.20775 0.45855 0.52422 0.51645 0.88792 0.00895 -0.04691 0.53644 -0.01699 0.04415 0.00290 32.45622 -15.03477 -15.82737 -21.92186 4.04130 31.44777 -14.99148 -15.69248 -0.00711 -0.19420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.001236 -0.003228 -0.003602 -0.005950 0.000501 -0.001012 -0.002469 -0.001499 -0.000231 0.000661 -0.277634 -0.008804 0.044023 0.089236 0.004875 -0.280866 -0.000143 -0.034215 -0.000606 -0.001776 0.002045 0.004244 0.006065 0.012147 0.000929 0.004616 0.003123 0.001004 0.001067 0.001413 0.534491 -0.009171 -0.001222 -0.159485 -0.005518 0.522378 -0.009837 0.003711 0.002082 0.002382 -0.000809 -0.001016 -0.002463 -0.006198 -0.001430 -0.003605 -0.000654 0.000495 -0.000837 -0.002074 -0.256856 0.017975 -0.042801 0.070250 0.000643 -0.241512 0.009980 0.030504 -0.001476 -0.000606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.000588 0.000354 -0.000875 0.004415 0.001989 0.002494 0.001007 -0.000987 0.001365 0.002429 0.221989 0.013100 -0.015231 -0.074966 -0.006129 0.226988 0.011635 -0.000605 -0.001747 -0.000316 -0.002109 -0.000803 0.000031 -0.000988 0.000290 -0.000716 -0.001527 0.000602 0.000602 0.000536 -0.070294 0.038360 -0.010414 0.004498 -0.007664 -0.074618 0.039103 -0.029598 0.000426 -0.000625 -0.000050 -0.004303 -0.002559 -0.002219 0.002078 0.000115 -0.003465 -0.002357 0.001365 0.001078 -0.281679 -0.002312 -0.010388 0.089184 0.004906 -0.271768 -0.005274 0.017560 -0.000821 0.001676 PT41557.100S 2025-07-26T10:01:07.000 -10.59305 -10.55617 -10.55530 -10.55382 -10.55351 -10.55144 -10.53935 -10.53896 -10.53675 -7.10176 -5.09507 -5.08492 -5.08486 -2.06376 -2.05922 -2.05919 -2.05072 -2.05070 -0.97836 -0.89326 -0.86940 -0.85794 -0.77771 -0.76779 -0.70312 -0.67930 -0.63380 -0.60035 -0.55098 -0.53390 -0.53247 -0.50318 -0.50203 -0.47295 -0.46425 -0.44674 -0.41938 -0.41871 -0.39071 -0.38369 -0.35595 -0.32141 -0.31958 -0.29009 -0.24143 0.00550 0.00656 0.00864 0.06704 0.07734 0.09159 0.09699 0.10693 0.12018 0.12857 0.13430 0.13618 0.15469 0.15738 0.16827 0.17195 0.18280 0.19362 0.20667 0.21400 0.21738 0.22793 0.22912 0.23847 0.24658 0.24838 0.25311 0.25817 0.26768 0.27683 0.28131 0.28774 0.30396 0.31622 0.31975 0.33555 0.34359 0.34641 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23.23778 23.24610 23.30807 23.35360 23.35802 23.75788 24.07246 34.51547 34.57454 34.87955 42.89671 117.59492 -10.59304 -10.55618 -10.55529 -10.55375 -10.55349 -10.55142 -10.53879 -10.53539 -10.53491 -7.10174 -5.09507 -5.08490 -5.08482 -2.06375 -2.05921 -2.05915 -2.05068 -2.05066 -0.97836 -0.88186 -0.86926 -0.85792 -0.77758 -0.74260 -0.70308 -0.67922 -0.62598 -0.60032 -0.54296 -0.53383 -0.53240 -0.50227 -0.49417 -0.47288 -0.46269 -0.43878 -0.41896 -0.41616 -0.39062 -0.36026 -0.33948 -0.32072 -0.31942 -0.29009 -0.04095 0.00559 0.00687 0.00986 0.07437 0.08635 0.09423 0.09859 0.10850 0.12014 0.12854 0.13437 0.13600 0.15547 0.15729 0.16961 0.17423 0.18282 0.19394 0.20428 0.21195 0.21674 0.22656 0.22821 0.23995 0.24755 0.24982 0.25401 0.25847 0.27229 0.27688 0.28707 0.29210 0.29419 0.31566 0.31971 0.33558 0.34249 0.34581 0.36247 0.37076 0.37730 0.38412 0.39031 0.40538 0.40827 0.43324 0.43960 0.44140 0.44630 0.45795 0.46018 0.46581 0.48208 0.48689 0.48806 0.49486 0.49750 0.51622 0.52109 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0.1718 -0.0032 0.001 0.0022 -0.427 0.132 0.295 -0.152 0.047 0.105 -0.143 0.044 0.099 1 C 13 0.6529 0.332 0.6808 0.7541 -0.3687 -0.5435 0.0706 0.8682 -0.4911 -0.0039 -0.0028 0.0067 -0.521 -0.379 0.9 -0.186 -0.135 0.321 -0.174 -0.126 0.3 2 C 13 0.939 0.1628 0.3028 -0.334 0.2238 0.9156 -0.0813 0.9609 -0.2645 -0.0037 -0.0031 0.0068 -0.502 -0.416 0.918 -0.179 -0.148 0.328 -0.168 -0.139 0.306 3 C 13 0.8472 -0.1341 0.514 -0.4807 0.2183 0.8493 0.2261 0.9666 -0.1205 -0.0072 -0.0062 0.0135 -0.973 -0.833 1.806 -0.347 -0.297 0.644 -0.324 -0.278 0.602 4 C 13 0.2705 -0.5691 0.7765 0.7872 -0.3336 -0.5187 0.5542 0.7516 0.3578 -0.0029 -5.0E-4 0.0034 -0.383 -0.071 0.454 -0.137 -0.026 0.162 -0.128 -0.024 0.151 5 C 13 0.3304 -0.1098 0.9374 0.8741 -0.3391 -0.3478 0.3561 0.9343 -0.0161 -0.0039 -0.0017 0.0056 -0.519 -0.227 0.747 -0.185 -0.081 0.266 -0.173 -0.076 0.249 6 C 13 0.7154 0.2341 0.6584 0.6685 -0.5037 -0.5473 0.2035 0.8316 -0.5168 -0.0035 -0.002 0.0055 -1.891 -1.055 2.947 -0.675 -0.377 1.051 -0.631 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0.7396 -0.3725 -0.5605 -0.2078 0.0842 0.1236 -27.879 11.296 16.583 -9.948 4.031 5.917 -9.299 3.768 5.532 14 C 13 0.2674 0.9259 -0.2668 0.6228 0.0453 0.7811 0.7353 -0.375 -0.5645 -0.0087 -0.0052 0.0139 -4.643 -2.766 7.408 -1.657 -0.987 2.644 -1.549 -0.922 2.471 15 H 1 0.959 -0.1843 0.2152 -0.1443 0.336 0.9308 0.2439 0.9237 -0.2956 -0.3412 -0.328 0.6693 -45.791 -44.02 89.811 -16.339 -15.707 32.047 -15.274 -14.683 29.958 16 C 13 0.7052 -0.382 -0.5973 0.2413 0.9215 -0.3044 0.6667 0.0706 0.742 -0.0396 -0.005 0.0446 -21.109 -2.693 23.802 -7.532 -0.961 8.493 -7.041 -0.898 7.94 17 H 1 0.9166 -0.1222 0.3806 0.2414 0.9281 -0.2833 -0.3186 0.3516 0.8803 -0.0464 -0.0018 0.0482 -24.769 -0.964 25.733 -8.838 -0.344 9.182 -8.262 -0.321 8.584 18 H 1 -0.1745 0.1325 0.9757 0.884 0.4576 0.0959 -0.4338 0.8792 -0.1969 -0.0017 -0.0015 0.0031 -0.888 -0.781 1.669 -0.317 -0.279 0.596 -0.296 -0.261 0.557 19 H 1 -13.8948 -5.6922 -0.0008 -0.0003 0.0004 9.0683 24.3574 36.6649 49.7558 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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